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| - Photoinduced Electron Transfer in Squaraine Dyes: Sensitization of Large Band GapSemiconductors
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| - Squaraine dyes are known to photosensitize large band gap semiconductors via a charge-injection processfrom a singlet excited state. We have modeled this process with the simplest squaraine chromophore andtitanium dioxide (TiO2). A TiO2−squaraine excited-state complex has been optimized with an adjacent conicalintersection. This suggests that the charge injection from the excited-state squaraine into the conduction bandof the semiconductor should be an ultrafast photochemical process in agreement with recent experimentalresults. In terms of Marcus−Hush electron transfer theory, the charge transfer for the TiO2−squaraine modeloccurs in the inverted region, which is a strong indication for the equivalence between electron transfer in theinverted region and radiationless decay through a sloped conical intersection.
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